分子动力学模拟高压静电场对碳酸钙结晶的影响

MD simulation of influence of high voltage static electric field on crystallization of calcium carbonate

用分子动力学模拟的方法,研究了不同高压静电场对碳酸钙水溶液中水分子、Ca2+和CO32-的扩散系数及不同离子间径向分布函数的影响。结果表明,高压电场能显著增大水分子、Ca2+和CO32-的扩散系数,使三者增长最大的场强分别为1400、1100和1600 V/m。在高压静电场的影响下,晶面上的Ca2+与水分子中的氧原子间有离子键形成。高压电场使溶液中的Ca2+和CO32-间的距离有所增加,能减少两者生成碳酸钙微晶的几率。

The influence of high voltage static electric field on diffusion coefficients of hydrones, Ca^2＋ and CO3^2- in calcium carbonate aqueous solution and ion radial distribution functions were studied using molecular dynamics simulation method. The results showed that, high voltage static electric field could significantly increase the diffusion coefficients of hydrones, Ca^2＋ and CO3^2-, and the electric fields which could furthest improve the said three diffusion coefficients were 1 400, 1 100 and 1 600 V/m respectively. Under the influence of high voltage static electric field, electrovalent bond between Ca^2＋ and oxygen atoms of hydrones was formed on the crystal surface. High voltage static electric field could prolong the distance between CaR＋ and CO3^2-, therefore, it could prevent them from reacting to form calcium carbonate crystal.